N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide

C22H27N5O4S — CID 50787447

IUPACN-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C22H27N5O4S/c1-31-14-13-26-20-11-10-18(15-19(20)24-25-26)32(29,30)27-12-6-5-9-21(27)22(28)23-16-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21H,5-6,9,12-14,16H2,1H3,(H,23,28)
InChIKeyMCQDMCRHHYSWJK-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.94
Rot. Bonds8

About N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide

N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide (PubChem CID 50787447) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
PubChem CID50787447
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC NameN-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
SMILESCOCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCc3ccccc3)ccc21
InChIInChI=1S/C22H27N5O4S/c1-31-14-13-26-20-11-10-18(15-19(20)24-25-26)32(29,30)27-12-6-5-9-21(27)22(28)23-16-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21H,5-6,9,12-14,16H2,1H3,(H,23,28)
InChIKeyMCQDMCRHHYSWJK-UHFFFAOYSA-N
XLogP1.94
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890289
N-[(4-fluorophenyl)methyl]-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 50787630
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxamide
CID 46330232
N-butyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 50787443
(2R)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxylic acid
CID 92715350
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
CID 46330231
N-[(2-methoxyphenyl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 50787355
(2S)-N-(3-chloro-2-methylphenyl)-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide
CID 92890308
N-(furan-2-ylmethyl)-1-[1-(3-methoxypropyl)benzotriazol-5-yl]sulfonylpyrrolidine-2-carboxamide
CID 46330238
1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 46330226
[1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpyrrolidin-2-yl]-(4-phenylpiperazin-1-yl)methanone
CID 50787349
N-[(5-methylfuran-2-yl)methyl]-1-(1-propylbenzotriazol-5-yl)sulfonylpiperidine-2-carboxamide
CID 46330248

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide?
The IUPAC name of N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide (CID 50787447) is N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide.
What is the SMILES notation for N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide?
The canonical SMILES for N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide is COCCn1nnc2cc(S(=O)(=O)N3CCCCC3C(=O)NCc3ccccc3)ccc21.
What is the InChIKey of N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide?
The InChIKey is MCQDMCRHHYSWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-31-14-13-26-20-11-10-18(15-19(20)24-25-26)32(29,30)27-12-6-5-9-21(27)22(28)23-16-17-7-3-2-4-8-17/h2-4,7-8,10-11,15,21H,5-6,9,12-14,16H2,1H3,(H,23,28).
What are the key properties of N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide?
N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[1-(2-methoxyethyl)benzotriazol-5-yl]sulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 50787447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).